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As3(Pb2S)4

Alexandria ALEX

Alex-ID: agm008401002 · Space group: C2/m (#12)

Basic Information

Formula
As3(Pb2S)4
Alex-ID
agm008401002
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.06
ų
Cell a
8.4791
Å
Cell b
8.4791
Å
Cell c
8.4292
Å
α angle
60.10
°
β angle
60.10
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As3(Pb2S)4
As
3.00 · 20.0%
Pb
8.00 · 53.3%
S
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.3736
eV/atom
Corrected total energy
-65.7289
eV
Raw total energy
-63.0751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_111_spg12

Decomposition

As2Pb3 PbS As

Computed at

2024-06-27 20:48:57.042141

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008401002).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008401002
data_agm008401002
_cell_length_a     8.47909
_cell_length_b     8.47909
_cell_length_c     8.42924
_cell_angle_alpha  60.09759
_cell_angle_beta   60.09759
_cell_angle_gamma  89.65030
_cell_volume       431.06042
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.24674 0.24674 0.51041 1.00000
  Pb2 Pb 0.24884 0.75116 0.00000 1.00000
  Pb3 Pb 0.24848 0.24848 0.99995 1.00000
  Pb4 Pb 0.25146 0.74854 0.50000 1.00000
  Pb5 Pb 0.74854 0.25146 0.50000 1.00000
  Pb6 Pb 0.75152 0.75152 0.00005 1.00000
  Pb7 Pb 0.75116 0.24884 0.00000 1.00000
  Pb8 Pb 0.75326 0.75326 0.48959 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.00000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.50000 0.00000 0.00000 1.00000
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